# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 17 00:53:17 2022
#   Inital geometry file: a 281 line input string
#   Ligand name: benzyl [(1S)-1-({(1S,2R,3R)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2Z4  2Z4  'benzyl [(1S)-1-({(1S,2R,3R)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate'  peptide  119  60  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2Z4
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2Z4  C1    C  C     0   0.762   -7.1702  16.9775  22.1879
 2Z4  O1    O  O     0  -0.514   -7.4586  18.0746  21.7546
 2Z4  O2    O  O2    0  -0.482   -6.0427  16.3242  21.8795
 2Z4  C2    C  CH2   0  -0.244   -5.1451  16.9543  20.9592
 2Z4  C3    C  CR6   0   0.079   -3.8581  16.1883  21.0133
 2Z4  C4    C  CR16  0  -0.286   -3.6601  15.0692  20.2097
 2Z4  C5    C  CR16  0  -0.241   -2.4780  14.3453  20.2877
 2Z4  C6    C  CR16  0  -0.261   -1.4823  14.7341  21.1747
 2Z4  C7    C  CR16  0  -0.239   -1.6714  15.8501  21.9797
 2Z4  C8    C  CR16  0  -0.296   -2.8545  16.5712  21.8979
 2Z4  N     N  NH1   0  -0.654   -7.9210  16.2390  23.0260
 2Z4  CA    C  CH1   0  -0.182   -9.1491  16.7123  23.6179
 2Z4  CB    C  CT    0  -0.084  -10.3948  15.9466  23.0921
 2Z4  CG1   C  CH3   0  -0.673  -11.6567  16.5827  23.6731
 2Z4  CG2   C  CH3   0  -0.643  -10.4317  16.0803  21.5680
 2Z4  CG3   C  CH3   0  -0.651  -10.3648  14.4634  23.4621
 2Z4  C     C  C     0   0.579   -8.9663  16.6405  25.1385
 2Z4  O     O  O     0  -0.484   -8.4101  15.6798  25.6493
 2Z4  N1    N  NH1   0  -0.624   -9.4291  17.6941  25.8314
 2Z4  CA1   C  CH1   0  -0.103   -9.1311  17.9325  27.2284
 2Z4  CB1   C  CH2   0  -0.511   -7.9954  18.9694  27.3448
 2Z4  CG11  C  CR6   0   0.138   -6.7266  18.4802  26.7095
 2Z4  CD1   C  CR16  0  -0.308   -5.8541  17.6613  27.4241
 2Z4  CD2   C  CR16  0  -0.309   -6.4150  18.7887  25.3877
 2Z4  CE1   C  CR16  0  -0.238   -4.7037  17.1578  26.8344
 2Z4  CE2   C  CR16  0  -0.248   -5.2629  18.2892  24.7937
 2Z4  CZ1   C  CR16  0  -0.277   -4.4051  17.4695  25.5136
 2Z4  CM    C  CH1   0   0.032  -10.3485  18.3961  28.0356
 2Z4  OH    O  OH1   0  -0.662  -10.9163  19.4835  27.3445
 2Z4  N2    N  NH1   0  -0.592  -12.1052  16.8630  27.1831
 2Z4  CA2   C  CH1   0  -0.222  -11.4282  17.3361  28.3610
 2Z4  CB2   C  CH2   0  -0.384  -13.4246  16.3056  27.4397
 2Z4  CG21  C  CR6   0   0.096  -13.3623  14.9012  27.9750
 2Z4  CD4   C  CR16  0  -0.261  -12.9119  13.8566  27.1658
 2Z4  CE3   C  CR16  0  -0.334  -12.8120  12.5678  27.6471
 2Z4  CD3   C  CR16  0  -0.289  -13.7108  14.6035  29.2815
 2Z4  CE4   C  CR16  0  -0.375  -13.6141  13.3099  29.7902
 2Z4  CZ2   C  CR6   0   0.362  -13.1573  12.2830  28.9729
 2Z4  OE2   O  O2    0  -0.469  -13.0189  10.9994  29.3624
 2Z4  CM2   C  CH3   0  -0.440  -13.3084  10.6689  30.7035
 2Z4  C9    C  C     0   0.575  -10.8022  16.1885  29.1618
 2Z4  O3    O  O     0  -0.474  -10.2524  15.2355  28.6367
 2Z4  N3    N  NH1   0  -0.638  -10.8728  16.3661  30.4930
 2Z4  CA3   C  CH1   0  -0.174  -10.3671  15.4313  31.4715
 2Z4  CC    C  C     0   0.563  -11.4815  15.2348  32.5005
 2Z4  O4    O  O     0  -0.492  -12.0319  16.2098  32.9948
 2Z4  CB3   C  CH1   0  -0.229   -9.0789  15.9277  32.1575
 2Z4  CG12  C  CH3   0  -0.676   -8.5596  14.8872  33.1460
 2Z4  CG22  C  CH3   0  -0.662   -7.9994  16.2694  31.1366
 2Z4  N4    N  NH1   0  -0.621  -11.7908  13.9680  32.8001
 2Z4  CB4   C  CH2   0  -0.364  -12.8350  13.5821  33.7306
 2Z4  CG    C  CR6   0  -0.018  -12.3547  12.6281  34.7866
 2Z4  CD11  C  CR6   0   0.379  -11.5163  13.0495  35.8202
 2Z4  CE11  C  CR16  0  -0.510  -11.0828  12.1617  36.8031
 2Z4  CD21  C  CR16  0  -0.282  -12.7440  11.2930  34.7788
 2Z4  CE21  C  CR16  0  -0.358  -12.3328  10.3927  35.7448
 2Z4  CZ    C  CR6   0   0.389  -11.4934  10.8318  36.7689
 2Z4  OE    O  O2    0  -0.467  -11.1285   9.9143  37.6819
 2Z4  CM1   C  CH3   0  -0.437  -10.2740  10.3045  38.7375
 2Z4  OH1   O  OH1   0  -0.628  -11.1514  14.3455  35.8330
 2Z4  H21   H  HCH2  0   0.248   -5.5729  16.9342  19.9539
 2Z4  H22   H  HCH2  0   0.249   -4.9818  17.9967  21.2382
 2Z4  H41   H  HCR6  0   0.254   -4.4337  14.7657  19.5140
 2Z4  H51   H  HCR6  0   0.256   -2.3335  13.4788  19.6553
 2Z4  H61   H  HCR6  0   0.257   -0.5596  14.1714  21.2342
 2Z4  H71   H  HCR6  0   0.257   -0.8969  16.1604  22.6690
 2Z4  H81   H  HCR6  0   0.259   -2.9963  17.4454  22.5231
 2Z4  H     H  HNH1  0   0.396   -7.5360  15.3757  23.3778
 2Z4  HA    H  HCH1  0   0.271   -9.2700  17.7558  23.3186
 2Z4  HG11  H  HCH3  0   0.248  -11.7239  16.4413  24.7517
 2Z4  HG12  H  HCH3  0   0.224  -11.6991  17.6557  23.4690
 2Z4  HG13  H  HCH3  0   0.231  -12.5424  16.1268  23.2274
 2Z4  HG21  H  HCH3  0   0.224  -10.4365  17.1266  21.2555
 2Z4  HG22  H  HCH3  0   0.230   -9.5816  15.5881  21.0948
 2Z4  HG23  H  HCH3  0   0.231  -11.3379  15.6139  21.1776
 2Z4  HG31  H  HCH3  0   0.227  -11.2196  13.9572  23.0094
 2Z4  HG32  H  HCH3  0   0.225   -9.4649  13.9657  23.0964
 2Z4  HG33  H  HCH3  0   0.233  -10.4262  14.3075  24.5391
 2Z4  HN1   H  HNH1  0   0.397   -9.8077  18.4699  25.3096
 2Z4  HA1   H  HCH1  0   0.285   -8.7770  16.9951  27.6529
 2Z4  HB11  H  HCH2  0   0.255   -8.3100  19.9086  26.8846
 2Z4  HB12  H  HCH2  0   0.252   -7.8216  19.1715  28.4049
 2Z4  HD1   H  HCR6  0   0.250   -6.0816  17.4133  28.4553
 2Z4  HD2   H  HCR6  0   0.245   -7.0774  19.4285  24.8160
 2Z4  HE1   H  HCR6  0   0.250   -4.0378  16.5238  27.4059
 2Z4  HE2   H  HCR6  0   0.257   -5.0298  18.5505  23.7690
 2Z4  HZ1   H  HCR6  0   0.251   -3.5074  17.0798  25.0508
 2Z4  HM    H  HCH1  0   0.240   -9.9553  18.7180  29.0103
 2Z4  HOH   H  HOH1  0   0.461  -11.5532  19.9253  27.9160
 2Z4  HN2   H  HNH1  0   0.360  -12.2037  17.6359  26.5383
 2Z4  HA2   H  HCH1  0   0.233  -12.1354  17.8548  29.0358
 2Z4  HB21  H  HCH2  0   0.219  -14.0086  16.9306  28.1327
 2Z4  HB22  H  HCH2  0   0.249  -13.9627  16.3065  26.4888
 2Z4  HD4   H  HCR6  0   0.248  -12.6294  14.0588  26.1387
 2Z4  HE3   H  HCR6  0   0.254  -12.4612  11.7682  27.0059
 2Z4  HD3   H  HCR6  0   0.247  -14.0617  15.3934  29.9358
 2Z4  HE4   H  HCR6  0   0.280  -13.8975  13.1304  30.8181
 2Z4  HM21  H  HCH3  0   0.257  -13.1222   9.6027  30.8081
 2Z4  HM22  H  HCH3  0   0.229  -12.6643  11.2063  31.4058
 2Z4  HM23  H  HCH3  0   0.225  -14.3519  10.8689  30.9627
 2Z4  H1    H  HNH1  0   0.395  -11.3637  17.1714  30.8515
 2Z4  HA3   H  HCH1  0   0.265  -10.1469  14.4958  30.9525
 2Z4  HB    H  HCH1  0   0.227   -9.3303  16.8402  32.7089
 2Z4  HG14  H  HCH3  0   0.220   -8.3539  13.9397  32.6422
 2Z4  HG15  H  HCH3  0   0.234   -7.6276  15.2267  33.5991
 2Z4  HG16  H  HCH3  0   0.241   -9.2602  14.6914  33.9568
 2Z4  HG24  H  HCH3  0   0.236   -8.3112  17.0544  30.4470
 2Z4  HG25  H  HCH3  0   0.234   -7.1037  16.6240  31.6484
 2Z4  HG26  H  HCH3  0   0.218   -7.7182  15.3930  30.5488
 2Z4  HN11  H  HNH1  0   0.406  -11.3164  13.2255  32.3103
 2Z4  HB1   H  HCH2  0   0.266  -13.2388  14.4920  34.1714
 2Z4  HB2   H  HCH2  0   0.265  -13.6512  13.1130  33.1749
 2Z4  HE11  H  HCR6  0   0.288  -10.4350  12.5296  37.5899
 2Z4  HD21  H  HCR6  0   0.257  -13.4002  10.9486  33.9875
 2Z4  HE21  H  HCR6  0   0.255  -12.6568   9.3607  35.7145
 2Z4  HM1   H  HCH3  0   0.260  -10.1075   9.4177  39.3441
 2Z4  HM2   H  HCH3  0   0.228   -9.3091  10.6653  38.3715
 2Z4  HM3   H  HCH3  0   0.228  -10.7249  11.0784  39.3644
 2Z4  HOH1  H  HOH1  0   0.476  -10.5820  14.5367  36.5875

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 2Z4  C1    O1    double    1.214  0.020  1.214
 2Z4  C1    O2    single    1.339  0.020  1.339
 2Z4  O2    C2    single    1.432  0.020  1.432
 2Z4  C2    C3    single    1.499  0.020  1.499
 2Z4  C2    H21   single    0.970  0.020  1.090
 2Z4  C2    H22   single    0.970  0.020  1.090
 2Z4  C3    C4    aromatic  1.392  0.020  1.392
 2Z4  C3    C8    aromatic  1.392  0.020  1.392
 2Z4  C4    C5    aromatic  1.388  0.020  1.388
 2Z4  C4    H41   single    0.930  0.020  1.080
 2Z4  C5    C6    aromatic  1.389  0.020  1.389
 2Z4  C5    H51   single    0.930  0.020  1.080
 2Z4  C6    C7    aromatic  1.389  0.020  1.389
 2Z4  C6    H61   single    0.930  0.020  1.080
 2Z4  C7    C8    aromatic  1.388  0.020  1.388
 2Z4  C7    H71   single    0.930  0.020  1.080
 2Z4  C8    H81   single    0.930  0.020  1.080
 2Z4  N     CA    single    1.458  0.019  1.458
 2Z4  N     H     single    0.860  0.020  0.860
 2Z4  CA    CB    single    1.521  0.033  1.521
 2Z4  CA    C     single    1.525  0.021  1.525
 2Z4  CA    HA    single    0.970  0.020  0.970
 2Z4  CB    CG1   single    1.528  0.020  1.528
 2Z4  CB    CG2   single    1.530  0.020  1.530
 2Z4  CB    CG3   single    1.529  0.020  1.529
 2Z4  CG1   HG11  single    0.970  0.020  1.090
 2Z4  CG1   HG12  single    0.970  0.020  1.090
 2Z4  CG1   HG13  single    0.970  0.020  1.090
 2Z4  CG2   HG21  single    0.970  0.020  1.090
 2Z4  CG2   HG22  single    0.970  0.020  1.090
 2Z4  CG2   HG23  single    0.970  0.020  1.090
 2Z4  CG3   HG31  single    0.970  0.020  1.090
 2Z4  CG3   HG32  single    0.970  0.020  1.090
 2Z4  CG3   HG33  single    0.970  0.020  1.090
 2Z4  C     O     double    1.231  0.020  1.231
 2Z4  N1    CA1   single    1.448  0.020  1.448
 2Z4  N1    HN1   single    0.860  0.020  1.020
 2Z4  CA1   CB1   single    1.542  0.020  1.542
 2Z4  CA1   CM    single    1.533  0.020  1.533
 2Z4  CA1   HA1   single    0.970  0.020  1.090
 2Z4  CB1   CG11  single    1.501  0.020  1.501
 2Z4  CB1   HB11  single    0.970  0.020  1.090
 2Z4  CB1   HB12  single    0.970  0.020  1.090
 2Z4  CG11  CD1   aromatic  1.394  0.020  1.394
 2Z4  CG11  CD2   aromatic  1.393  0.020  1.393
 2Z4  CD1   CE1   aromatic  1.387  0.020  1.387
 2Z4  CD1   HD1   single    0.930  0.020  1.080
 2Z4  CD2   CE2   aromatic  1.389  0.020  1.389
 2Z4  CD2   HD2   single    0.930  0.020  1.080
 2Z4  CE1   CZ1   aromatic  1.390  0.020  1.390
 2Z4  CE1   HE1   single    0.930  0.020  1.080
 2Z4  CE2   CZ1   aromatic  1.388  0.020  1.388
 2Z4  CE2   HE2   single    0.930  0.020  1.080
 2Z4  CZ1   HZ1   single    0.930  0.020  1.080
 2Z4  CM    OH    single    1.408  0.020  1.408
 2Z4  CM    CA2   single    1.548  0.020  1.548
 2Z4  CM    HM    single    0.970  0.020  1.090
 2Z4  OH    HOH   single    0.850  0.020  0.980
 2Z4  N2    CA2   single    1.439  0.020  1.439
 2Z4  N2    CB2   single    1.455  0.020  1.455
 2Z4  N2    HN2   single    0.890  0.020  1.040
 2Z4  CA2   C9    single    1.533  0.020  1.533
 2Z4  CA2   HA2   single    0.970  0.020  1.090
 2Z4  CB2   CG21  single    1.504  0.020  1.504
 2Z4  CB2   HB21  single    0.970  0.020  1.090
 2Z4  CB2   HB22  single    0.970  0.020  1.090
 2Z4  CG21  CD4   aromatic  1.396  0.020  1.396
 2Z4  CG21  CD3   aromatic  1.385  0.020  1.385
 2Z4  CD4   CE3   aromatic  1.379  0.020  1.379
 2Z4  CD4   HD4   single    0.930  0.020  1.080
 2Z4  CE3   CZ2   aromatic  1.399  0.020  1.399
 2Z4  CE3   HE3   single    0.930  0.020  1.080
 2Z4  CD3   CE4   aromatic  1.393  0.020  1.393
 2Z4  CD3   HD3   single    0.930  0.020  1.080
 2Z4  CE4   CZ2   aromatic  1.390  0.020  1.390
 2Z4  CE4   HE4   single    0.930  0.020  1.080
 2Z4  CZ2   OE2   single    1.348  0.020  1.348
 2Z4  OE2   CM2   single    1.411  0.020  1.411
 2Z4  CM2   HM21  single    0.970  0.020  1.090
 2Z4  CM2   HM22  single    0.970  0.020  1.090
 2Z4  CM2   HM23  single    0.970  0.020  1.090
 2Z4  C9    O3    double    1.219  0.020  1.219
 2Z4  N3    CA3   single    1.445  0.020  1.445
 2Z4  N3    H1    single    0.860  0.020  1.020
 2Z4  CA3   CC    single    1.529  0.020  1.529
 2Z4  CA3   CB3   single    1.542  0.020  1.542
 2Z4  CA3   HA3   single    0.970  0.020  1.090
 2Z4  CC    O4    double    1.224  0.020  1.224
 2Z4  CB3   CG12  single    1.526  0.020  1.526
 2Z4  CB3   CG22  single    1.525  0.020  1.525
 2Z4  CB3   HB    single    0.970  0.020  1.090
 2Z4  CG12  HG14  single    0.970  0.020  1.090
 2Z4  CG12  HG15  single    0.970  0.020  1.090
 2Z4  CG12  HG16  single    0.970  0.020  1.090
 2Z4  CG22  HG24  single    0.970  0.020  1.090
 2Z4  CG22  HG25  single    0.970  0.020  1.090
 2Z4  CG22  HG26  single    0.970  0.020  1.090
 2Z4  N4    CB4   single    1.451  0.020  1.451
 2Z4  N4    HN11  single    0.860  0.020  1.020
 2Z4  CB4   CG    single    1.502  0.020  1.502
 2Z4  CB4   HB1   single    0.970  0.020  1.090
 2Z4  CB4   HB2   single    0.970  0.020  1.090
 2Z4  CG    CD11  aromatic  1.396  0.020  1.396
 2Z4  CG    CD21  aromatic  1.391  0.020  1.391
 2Z4  CD11  CE11  aromatic  1.394  0.020  1.394
 2Z4  CD11  OH1   single    1.346  0.020  1.346
 2Z4  CE11  CZ    aromatic  1.392  0.020  1.392
 2Z4  CE11  HE11  single    0.930  0.020  1.080
 2Z4  CD21  CE21  aromatic  1.383  0.020  1.383
 2Z4  CD21  HD21  single    0.930  0.020  1.080
 2Z4  CE21  CZ    aromatic  1.395  0.020  1.395
 2Z4  CE21  HE21  single    0.930  0.020  1.080
 2Z4  CZ    OE    single    1.345  0.020  1.345
 2Z4  OE    CM1   single    1.413  0.020  1.413
 2Z4  CM1   HM1   single    0.970  0.020  1.090
 2Z4  CM1   HM2   single    0.970  0.020  1.090
 2Z4  CM1   HM3   single    0.970  0.020  1.090
 2Z4  OH1   HOH1  single    0.850  0.020  0.980
 2Z4  C1    N     single    1.346  0.020  1.346
 2Z4  C     N1    single    1.343  0.020  1.343
 2Z4  C9    N3    single    1.345  0.020  1.345
 2Z4  CC    N4    single    1.338  0.020  1.338

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 2Z4  N     C1    O2    110.21  3.000
 2Z4  N     C1    O1    125.83  3.000
 2Z4  O2    C1    O1    123.95  3.000
 2Z4  C2    O2    C1    117.47  3.000
 2Z4  H22   C2    H21   108.14  3.000
 2Z4  H22   C2    C3    110.51  3.000
 2Z4  H21   C2    C3    111.10  3.000
 2Z4  H22   C2    O2    110.48  3.000
 2Z4  H21   C2    O2    109.74  3.000
 2Z4  C3    C2    O2    106.88  3.000
 2Z4  C8    C3    C4    119.06  3.000
 2Z4  C8    C3    C2    120.11  3.000
 2Z4  C4    C3    C2    120.81  3.000
 2Z4  H41   C4    C5    119.86  3.000
 2Z4  H41   C4    C3    119.62  3.000
 2Z4  C5    C4    C3    120.52  3.000
 2Z4  H51   C5    C6    120.10  3.000
 2Z4  H51   C5    C4    119.88  3.000
 2Z4  C6    C5    C4    120.02  3.000
 2Z4  H61   C6    C7    120.13  3.000
 2Z4  H61   C6    C5    120.04  3.000
 2Z4  C7    C6    C5    119.82  3.000
 2Z4  H71   C7    C8    119.90  3.000
 2Z4  H71   C7    C6    120.13  3.000
 2Z4  C8    C7    C6    119.96  3.000
 2Z4  H81   C8    C7    119.77  3.000
 2Z4  H81   C8    C3    119.61  3.000
 2Z4  C7    C8    C3    120.61  3.000
 2Z4  H     N     CA    114.00  3.000
 2Z4  H     N     C1    118.29  3.000
 2Z4  CA    N     C1    123.38  3.000
 2Z4  HA    CA    C     110.00  3.000
 2Z4  HA    CA    CB    109.00  3.000
 2Z4  C     CA    CB    110.50  1.500
 2Z4  HA    CA    N     110.00  3.000
 2Z4  C     CA    N     111.00  2.800
 2Z4  CB    CA    N     110.40  1.500
 2Z4  CG3   CB    CG2   109.04  3.000
 2Z4  CG3   CB    CG1   109.15  3.000
 2Z4  CG2   CB    CG1   108.81  3.000
 2Z4  CG3   CB    CA    112.36  3.000
 2Z4  CG2   CB    CA    108.25  3.000
 2Z4  CG1   CB    CA    109.17  3.000
 2Z4  HG13  CG1   HG12  107.60  3.000
 2Z4  HG13  CG1   HG11  107.46  3.000
 2Z4  HG12  CG1   HG11  108.05  3.000
 2Z4  HG13  CG1   CB    109.94  3.000
 2Z4  HG12  CG1   CB    111.69  3.000
 2Z4  HG11  CG1   CB    111.91  3.000
 2Z4  HG23  CG2   HG22  107.41  3.000
 2Z4  HG23  CG2   HG21  107.67  3.000
 2Z4  HG22  CG2   HG21  108.17  3.000
 2Z4  HG23  CG2   CB    109.81  3.000
 2Z4  HG22  CG2   CB    111.96  3.000
 2Z4  HG21  CG2   CB    111.64  3.000
 2Z4  HG33  CG3   HG32  108.20  3.000
 2Z4  HG33  CG3   HG31  107.41  3.000
 2Z4  HG32  CG3   HG31  107.17  3.000
 2Z4  HG33  CG3   CB    112.13  3.000
 2Z4  HG32  CG3   CB    112.18  3.000
 2Z4  HG31  CG3   CB    109.52  3.000
 2Z4  N1    C     O     123.91  3.000
 2Z4  N1    C     CA    115.71  3.000
 2Z4  O     C     CA    120.80  1.700
 2Z4  HN1   N1    CA1   116.72  3.000
 2Z4  HN1   N1    C     117.76  3.000
 2Z4  CA1   N1    C     123.77  3.000
 2Z4  HA1   CA1   CM    108.27  3.000
 2Z4  HA1   CA1   CB1   108.06  3.000
 2Z4  CM    CA1   CB1   109.99  3.000
 2Z4  HA1   CA1   N1    107.54  3.000
 2Z4  CM    CA1   N1    113.23  3.000
 2Z4  CB1   CA1   N1    109.57  3.000
 2Z4  HB12  CB1   HB11  107.18  3.000
 2Z4  HB12  CB1   CG11  109.66  3.000
 2Z4  HB11  CB1   CG11  110.21  3.000
 2Z4  HB12  CB1   CA1   108.33  3.000
 2Z4  HB11  CB1   CA1   109.52  3.000
 2Z4  CG11  CB1   CA1   111.81  3.000
 2Z4  CD2   CG11  CD1   118.47  3.000
 2Z4  CD2   CG11  CB1   121.24  3.000
 2Z4  CD1   CG11  CB1   120.24  3.000
 2Z4  HD1   CD1   CE1   119.68  3.000
 2Z4  HD1   CD1   CG11  119.37  3.000
 2Z4  CE1   CD1   CG11  120.96  3.000
 2Z4  HD2   CD2   CE2   119.57  3.000
 2Z4  HD2   CD2   CG11  119.64  3.000
 2Z4  CE2   CD2   CG11  120.78  3.000
 2Z4  HE1   CE1   CZ1   120.07  3.000
 2Z4  HE1   CE1   CD1   119.88  3.000
 2Z4  CZ1   CE1   CD1   120.06  3.000
 2Z4  HE2   CE2   CZ1   120.02  3.000
 2Z4  HE2   CE2   CD2   119.76  3.000
 2Z4  CZ1   CE2   CD2   120.21  3.000
 2Z4  HZ1   CZ1   CE2   120.23  3.000
 2Z4  HZ1   CZ1   CE1   120.25  3.000
 2Z4  CE2   CZ1   CE1   119.52  3.000
 2Z4  HM    CM    CA2   105.30  3.000
 2Z4  HM    CM    OH    110.69  3.000
 2Z4  CA2   CM    OH    110.54  3.000
 2Z4  HM    CM    CA1   105.75  3.000
 2Z4  CA2   CM    CA1   117.24  3.000
 2Z4  OH    CM    CA1   107.18  3.000
 2Z4  HOH   OH    CM    109.25  3.000
 2Z4  HN2   N2    CB2   108.47  3.000
 2Z4  HN2   N2    CA2   108.45  3.000
 2Z4  CB2   N2    CA2   114.10  3.000
 2Z4  HA2   CA2   C9    107.05  3.000
 2Z4  HA2   CA2   N2    110.66  3.000
 2Z4  C9    CA2   N2    111.94  3.000
 2Z4  HA2   CA2   CM    104.66  3.000
 2Z4  C9    CA2   CM    109.73  3.000
 2Z4  N2    CA2   CM    112.42  3.000
 2Z4  HB22  CB2   HB21  106.63  3.000
 2Z4  HB22  CB2   CG21  109.32  3.000
 2Z4  HB21  CB2   CG21  109.14  3.000
 2Z4  HB22  CB2   N2    107.03  3.000
 2Z4  HB21  CB2   N2    112.00  3.000
 2Z4  CG21  CB2   N2    112.51  3.000
 2Z4  CD3   CG21  CD4   117.86  3.000
 2Z4  CD3   CG21  CB2   121.75  3.000
 2Z4  CD4   CG21  CB2   120.37  3.000
 2Z4  HD4   CD4   CE3   119.06  3.000
 2Z4  HD4   CD4   CG21  119.59  3.000
 2Z4  CE3   CD4   CG21  121.35  3.000
 2Z4  HE3   CE3   CZ2   119.37  3.000
 2Z4  HE3   CE3   CD4   120.44  3.000
 2Z4  CZ2   CE3   CD4   120.19  3.000
 2Z4  HD3   CD3   CE4   118.59  3.000
 2Z4  HD3   CD3   CG21  119.62  3.000
 2Z4  CE4   CD3   CG21  121.78  3.000
 2Z4  HE4   CE4   CZ2   121.50  3.000
 2Z4  HE4   CE4   CD3   118.88  3.000
 2Z4  CZ2   CE4   CD3   119.61  3.000
 2Z4  OE2   CZ2   CE4   124.56  3.000
 2Z4  OE2   CZ2   CE3   116.24  3.000
 2Z4  CE4   CZ2   CE3   119.20  3.000
 2Z4  CM2   OE2   CZ2   118.45  3.000
 2Z4  HM23  CM2   HM22  108.65  3.000
 2Z4  HM23  CM2   HM21  108.66  3.000
 2Z4  HM22  CM2   HM21  108.61  3.000
 2Z4  HM23  CM2   OE2   112.22  3.000
 2Z4  HM22  CM2   OE2   111.97  3.000
 2Z4  HM21  CM2   OE2   106.61  3.000
 2Z4  N3    C9    O3    123.59  3.000
 2Z4  N3    C9    CA2   113.38  3.000
 2Z4  O3    C9    CA2   122.98  3.000
 2Z4  H1    N3    CA3   116.50  3.000
 2Z4  H1    N3    C9    118.85  3.000
 2Z4  CA3   N3    C9    124.52  3.000
 2Z4  HA3   CA3   CB3   108.58  3.000
 2Z4  HA3   CA3   CC    110.89  3.000
 2Z4  CB3   CA3   CC    110.53  3.000
 2Z4  HA3   CA3   N3    107.64  3.000
 2Z4  CB3   CA3   N3    112.68  3.000
 2Z4  CC    CA3   N3    106.49  3.000
 2Z4  N4    CC    O4    124.05  3.000
 2Z4  N4    CC    CA3   116.15  3.000
 2Z4  O4    CC    CA3   119.80  3.000
 2Z4  HB    CB3   CG22  108.23  3.000
 2Z4  HB    CB3   CG12  108.67  3.000
 2Z4  CG22  CB3   CG12  110.22  3.000
 2Z4  HB    CB3   CA3   107.48  3.000
 2Z4  CG22  CB3   CA3   111.46  3.000
 2Z4  CG12  CB3   CA3   110.67  3.000
 2Z4  HG16  CG12  HG15  107.24  3.000
 2Z4  HG16  CG12  HG14  107.96  3.000
 2Z4  HG15  CG12  HG14  107.50  3.000
 2Z4  HG16  CG12  CB3   112.69  3.000
 2Z4  HG15  CG12  CB3   110.34  3.000
 2Z4  HG14  CG12  CB3   110.89  3.000
 2Z4  HG26  CG22  HG25  107.58  3.000
 2Z4  HG26  CG22  HG24  108.12  3.000
 2Z4  HG25  CG22  HG24  107.31  3.000
 2Z4  HG26  CG22  CB3   111.28  3.000
 2Z4  HG25  CG22  CB3   109.88  3.000
 2Z4  HG24  CG22  CB3   112.48  3.000
 2Z4  HN11  N4    CB4   117.03  3.000
 2Z4  HN11  N4    CC    118.67  3.000
 2Z4  CB4   N4    CC    124.18  3.000
 2Z4  HB2   CB4   HB1   106.71  3.000
 2Z4  HB2   CB4   CG    108.88  3.000
 2Z4  HB1   CB4   CG    111.39  3.000
 2Z4  HB2   CB4   N4    108.99  3.000
 2Z4  HB1   CB4   N4    107.72  3.000
 2Z4  CG    CB4   N4    112.94  3.000
 2Z4  CD21  CG    CD11  117.52  3.000
 2Z4  CD21  CG    CB4   121.08  3.000
 2Z4  CD11  CG    CB4   121.39  3.000
 2Z4  OH1   CD11  CE11  121.48  3.000
 2Z4  OH1   CD11  CG    117.41  3.000
 2Z4  CE11  CD11  CG    121.11  3.000
 2Z4  HE11  CE11  CZ    121.23  3.000
 2Z4  HE11  CE11  CD11  118.80  3.000
 2Z4  CZ    CE11  CD11  119.96  3.000
 2Z4  HD21  CD21  CE21  118.88  3.000
 2Z4  HD21  CD21  CG    118.59  3.000
 2Z4  CE21  CD21  CG    122.53  3.000
 2Z4  HE21  CE21  CZ    120.06  3.000
 2Z4  HE21  CE21  CD21  120.81  3.000
 2Z4  CZ    CE21  CD21  119.13  3.000
 2Z4  OE    CZ    CE21  116.55  3.000
 2Z4  OE    CZ    CE11  123.71  3.000
 2Z4  CE21  CZ    CE11  119.75  3.000
 2Z4  CM1   OE    CZ    118.88  3.000
 2Z4  HM3   CM1   HM2   108.81  3.000
 2Z4  HM3   CM1   HM1   108.70  3.000
 2Z4  HM2   CM1   HM1   108.71  3.000
 2Z4  HM3   CM1   OE    111.99  3.000
 2Z4  HM2   CM1   OE    112.01  3.000
 2Z4  HM1   CM1   OE    106.51  3.000
 2Z4  HOH1  OH1   CD11  110.99  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 2Z4  CONST_01  C6    C5    C4    C3       0.00   0.0  0
 2Z4  CONST_02  C6    C7    C8    C3       0.00   0.0  0
 2Z4  CONST_03  C7    C8    C3    C4       0.00   0.0  0
 2Z4  CONST_04  C7    C6    C5    C4       0.00   0.0  0
 2Z4  CONST_05  C8    C3    C4    C5       0.00   0.0  0
 2Z4  CONST_06  C8    C7    C6    C5       0.00   0.0  0
 2Z4  CONST_07  CZ1   CE1   CD1   CG11     0.00   0.0  0
 2Z4  CONST_08  CZ1   CE2   CD2   CG11     0.00   0.0  0
 2Z4  CONST_09  CE2   CD2   CG11  CD1      0.00   0.0  0
 2Z4  CONST_10  CE2   CZ1   CE1   CD1      0.00   0.0  0
 2Z4  CONST_11  CE1   CD1   CG11  CD2      0.00   0.0  0
 2Z4  CONST_12  CE1   CZ1   CE2   CD2      0.00   0.0  0
 2Z4  CONST_13  CZ2   CE3   CD4   CG21     0.00   0.0  0
 2Z4  CONST_14  CZ2   CE4   CD3   CG21     0.00   0.0  0
 2Z4  CONST_15  CE4   CD3   CG21  CD4      0.00   0.0  0
 2Z4  CONST_16  CE4   CZ2   CE3   CD4      0.00   0.0  0
 2Z4  CONST_17  CD3   CG21  CD4   CE3      0.00   0.0  0
 2Z4  CONST_18  CD3   CE4   CZ2   CE3      0.00   0.0  0
 2Z4  CONST_19  CZ    CE11  CD11  CG       0.00   0.0  0
 2Z4  CONST_20  CZ    CE21  CD21  CG       0.00   0.0  0
 2Z4  CONST_21  CE21  CD21  CG    CD11     0.00   0.0  0
 2Z4  CONST_22  CE21  CZ    CE11  CD11     0.00   0.0  0
 2Z4  CONST_23  CD21  CG    CD11  CE11     0.00   0.0  0
 2Z4  CONST_24  CD21  CE21  CZ    CE11     0.00   0.0  0
 2Z4  CONST_25  C5    C4    C3    C2     180.00   0.0  0
 2Z4  CONST_26  C7    C8    C3    C2     180.00   0.0  0
 2Z4  CONST_27  CE1   CD1   CG11  CB1    180.00   0.0  0
 2Z4  CONST_28  CE2   CD2   CG11  CB1    180.00   0.0  0
 2Z4  CONST_29  CE3   CD4   CG21  CB2    180.00   0.0  0
 2Z4  CONST_30  CE4   CD3   CG21  CB2    180.00   0.0  0
 2Z4  CONST_31  OE2   CZ2   CE3   CD4    180.00   0.0  0
 2Z4  CONST_32  OE2   CZ2   CE4   CD3    180.00   0.0  0
 2Z4  CONST_33  CE11  CD11  CG    CB4    180.00   0.0  0
 2Z4  CONST_34  CE21  CD21  CG    CB4    180.00   0.0  0
 2Z4  CONST_35  OE    CZ    CE11  CD11   180.00   0.0  0
 2Z4  CONST_36  OH1   CD11  CG    CD21   180.00   0.0  0
 2Z4  CONST_37  OE    CZ    CE21  CD21   180.00   0.0  0
 2Z4  CONST_38  OH1   CD11  CE11  CZ     180.00   0.0  0
 2Z4  CONST_39  H51   C5    C4    C3     180.00   0.0  0
 2Z4  CONST_40  H71   C7    C8    C3     180.00   0.0  0
 2Z4  CONST_41  H81   C8    C3    C4     180.00   0.0  0
 2Z4  CONST_42  H61   C6    C5    C4     180.00   0.0  0
 2Z4  CONST_43  H41   C4    C5    C6     180.00   0.0  0
 2Z4  CONST_44  HE1   CE1   CD1   CG11   180.00   0.0  0
 2Z4  CONST_45  HE2   CE2   CD2   CG11   180.00   0.0  0
 2Z4  CONST_46  HD2   CD2   CG11  CD1    180.00   0.0  0
 2Z4  CONST_47  HZ1   CZ1   CE1   CD1    180.00   0.0  0
 2Z4  CONST_48  HD1   CD1   CG11  CD2    180.00   0.0  0
 2Z4  CONST_49  HE3   CE3   CD4   CG21   180.00   0.0  0
 2Z4  CONST_50  HE4   CE4   CD3   CG21   180.00   0.0  0
 2Z4  CONST_51  HD3   CD3   CG21  CD4    180.00   0.0  0
 2Z4  CONST_52  HD4   CD4   CG21  CD3    180.00   0.0  0
 2Z4  CONST_53  HE11  CE11  CD11  CG     180.00   0.0  0
 2Z4  CONST_54  HE21  CE21  CD21  CG     180.00   0.0  0
 2Z4  CONST_55  HD21  CD21  CG    CD11   180.00   0.0  0
 2Z4  CONST_56  CA1   N1    C     CA     180.00   0.0  0
 2Z4  CONST_57  CA1   N1    C     O        0.00   0.0  0
 2Z4  CONST_58  CA3   N3    C9    CA2    180.00   0.0  0
 2Z4  CONST_59  CA3   N3    C9    O3       0.00   0.0  0
 2Z4  CONST_60  CB4   N4    CC    CA3    180.00   0.0  0
 2Z4  CONST_61  CB4   N4    CC    O4       0.00   0.0  0
 2Z4  CONST_62  HN1   N1    C     CA       0.00   0.0  0
 2Z4  CONST_63  H1    N3    C9    CA2      0.00   0.0  0
 2Z4  CONST_64  HN11  N4    CC    CA3      0.00   0.0  0
 2Z4  Var_01    C4    C3    C2    O2      87.06  30.0  2
 2Z4  Var_02    CD1   CG11  CB1   CA1    -84.11  30.0  2
 2Z4  Var_03    CD4   CG21  CB2   N2     -67.75  30.0  2
 2Z4  Var_04    CD11  CG    CB4   N4      72.18  30.0  2
 2Z4  Var_05    C3    C2    O2    C1     167.90  30.0  3
 2Z4  Var_06    CG21  CB2   N2    CA2    -79.06  30.0  3
 2Z4  Var_07    CG    CB4   N4    CC    -127.70  30.0  3
 2Z4  Var_08    HM21  CM2   OE2   CZ2   -179.27  30.0  3
 2Z4  Var_09    HM1   CM1   OE    CZ    -179.71  30.0  3
 2Z4  Var_10    CA    N     C1    O1      -5.24  30.0  2
 2Z4  Var_11    N     C1    O2    C2     178.07  30.0  1
 2Z4  Var_12    HG11  CG1   CB    CA     -66.88  30.0  3
 2Z4  Var_13    HG21  CG2   CB    CA     -56.49  30.0  3
 2Z4  Var_14    HG31  CG3   CB    CA    -175.86  30.0  3
 2Z4  Var_15    HG14  CG12  CB3   CA3     58.79  30.0  3
 2Z4  Var_16    HG24  CG22  CB3   CA3     60.12  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2Z4  chir_01  CA   N   CB   C    negativ
 2Z4  chir_02  CA1  N1  CB1  CM   negativ
 2Z4  chir_03  CM   OH  CA1  CA2  positiv
 2Z4  chir_04  CA2  N2  CM   C9   positiv
 2Z4  chir_05  CA3  N3  CC   CB3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 2Z4  plan-1  C2    0.020
 2Z4  plan-1  C3    0.020
 2Z4  plan-1  C4    0.020
 2Z4  plan-1  C5    0.020
 2Z4  plan-1  C6    0.020
 2Z4  plan-1  C7    0.020
 2Z4  plan-1  C8    0.020
 2Z4  plan-1  H41   0.020
 2Z4  plan-1  H51   0.020
 2Z4  plan-1  H61   0.020
 2Z4  plan-1  H71   0.020
 2Z4  plan-1  H81   0.020
 2Z4  plan-2  C1    0.020
 2Z4  plan-2  O1    0.020
 2Z4  plan-2  O2    0.020
 2Z4  plan-2  N     0.020
 2Z4  plan-3  CB1   0.020
 2Z4  plan-3  CG11  0.020
 2Z4  plan-3  CD1   0.020
 2Z4  plan-3  CD2   0.020
 2Z4  plan-3  CE1   0.020
 2Z4  plan-3  CE2   0.020
 2Z4  plan-3  CZ1   0.020
 2Z4  plan-3  HD1   0.020
 2Z4  plan-3  HD2   0.020
 2Z4  plan-3  HE1   0.020
 2Z4  plan-3  HE2   0.020
 2Z4  plan-3  HZ1   0.020
 2Z4  plan-4  CB2   0.020
 2Z4  plan-4  CG21  0.020
 2Z4  plan-4  CD4   0.020
 2Z4  plan-4  CE3   0.020
 2Z4  plan-4  CD3   0.020
 2Z4  plan-4  CE4   0.020
 2Z4  plan-4  CZ2   0.020
 2Z4  plan-4  OE2   0.020
 2Z4  plan-4  HD4   0.020
 2Z4  plan-4  HE3   0.020
 2Z4  plan-4  HD3   0.020
 2Z4  plan-4  HE4   0.020
 2Z4  plan-5  CB4   0.020
 2Z4  plan-5  CG    0.020
 2Z4  plan-5  CD11  0.020
 2Z4  plan-5  CE11  0.020
 2Z4  plan-5  CD21  0.020
 2Z4  plan-5  CE21  0.020
 2Z4  plan-5  CZ    0.020
 2Z4  plan-5  OE    0.020
 2Z4  plan-5  OH1   0.020
 2Z4  plan-5  HE11  0.020
 2Z4  plan-5  HD21  0.020
 2Z4  plan-5  HE21  0.020
 2Z4  plan-6  CA    0.020
 2Z4  plan-6  C     0.020
 2Z4  plan-6  O     0.020
 2Z4  plan-6  N1    0.020
 2Z4  plan-6  CA1   0.020
 2Z4  plan-6  HN1   0.020
 2Z4  plan-7  CA2   0.020
 2Z4  plan-7  C9    0.020
 2Z4  plan-7  O3    0.020
 2Z4  plan-7  N3    0.020
 2Z4  plan-7  CA3   0.020
 2Z4  plan-7  H1    0.020
 2Z4  plan-8  CA3   0.020
 2Z4  plan-8  CC    0.020
 2Z4  plan-8  O4    0.020
 2Z4  plan-8  N4    0.020
 2Z4  plan-8  CB4   0.020
 2Z4  plan-8  HN11  0.020

